ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate

C15H14N2O4 — CID 66552353

IUPACethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(C)c(-c2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H14N2O4/c1-3-21-15(18)11-5-4-10(2)13(8-11)14-7-6-12(9-16-14)17(19)20/h4-9H,3H2,1-2H3
InChIKeyKSEWALHKBLLTTI-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate

ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate (PubChem CID 66552353) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
PubChem CID66552353
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Nameethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(C)c(-c2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H14N2O4/c1-3-21-15(18)11-5-4-10(2)13(8-11)14-7-6-12(9-16-14)17(19)20/h4-9H,3H2,1-2H3
InChIKeyKSEWALHKBLLTTI-UHFFFAOYSA-N
XLogP3.14
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
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CID 65019585
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
methyl 6-(2-methyl-5-nitro-3-pyridinyl)pyridine-3-carboxylate
CID 69163144
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 4-nitro-3-pyridin-3-ylbenzoate
CID 46317733
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate?
The IUPAC name of ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate (CID 66552353) is ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate.
What is the SMILES notation for ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate?
The canonical SMILES for ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate is CCOC(=O)c1ccc(C)c(-c2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate?
The InChIKey is KSEWALHKBLLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-3-21-15(18)11-5-4-10(2)13(8-11)14-7-6-12(9-16-14)17(19)20/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate?
ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate has a molecular weight of 286.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate is sourced from PubChem (CID 66552353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).